Related papers: Developing the MTO Formalism
Perturbative schemes utilizing a spectral moment expansion are well known and extensively used for investigating the physics of model Hamiltonians and real material systems. The advantages they offer, in terms of being computationally…
In this paper, we present a mathematical analysis of time-dependent $N$-body electronic systems and establish mixed regularity for the corresponding wavefunctions. Based on this, we develop sparse grid approximations to reduce computational…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
The objective of this contribution is to compare two methods proposed recently in order to build efficient reduced-order models for geometrically nonlinear structures. The first method relies on the normal form theory that allows one to…
The low-tubal-rank tensor model has been recently proposed for real-world multidimensional data. In this paper, we study the low-tubal-rank tensor completion problem, i.e., to recover a third-order tensor by observing a subset of its…
The ideas of the linear combination of atomic orbitals (LCAO) method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case, are analogous to…
This article devotes to developing robust but simple correction techniques and efficient algorithms for a class of second-order time stepping methods, namely the shifted fractional trapezoidal rule (SFTR), for subdiffusion problems to…
The importance of Localized Molecular Orbitals in correlation treatments beyond mean-field calculation and in the illustration of chemical bonding can hardly be overstated. However, generation of orthonormal localized occupied MOs is…
Here, we propose a new modified quantum mechanics and its new algorithms of atomic fine-structure,asymmetric variational method based on hydrogen-like atom orbit. In addition, as we all know, the ab initio calculation of atomic…
Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-zeta (QZ) size are required to adequately converge Kohn-Sham density functional theory (DFT) calculations towards the complete basis set limit. However,…
We describe a versatile mechanism that provides tight-binding models with an enriched, topologically nontrivial bandstructure. The mechanism is algebraic in nature, and leads to tight-binding models that can be interpreted as a non-trivial…
We present a general subtraction scheme for NNLO calculations in massless QCD: the \textit{colourful antenna subtraction method}. It is a reformulation of the antenna subtraction approach designed to address some of the limitations of the…
Links between two well known methods: methods of zero-range and non-overlapped (muffin-tin) potentials are discussed. Some difficulties of the method of zero-range potentials and its possible elimination are discussed. We argue that such…
A multiband empirical tight-binding model for group-III-nitride semiconductors with a wurtzite structure has been developed and applied to both bulk systems and embedded quantum dots. As a minimal basis set we assume one s-orbital and three…
Higher-order low-rank tensor arises in many data processing applications and has attracted great interests. Inspired by low-rank approximation theory, researchers have proposed a series of effective tensor completion methods. However, most…
In the present work we consider the assignment of the factorization and renormalization scales in hadron collider processes with associated jet production, at next-to-leading order (NLO) in perturbation theory. We propose a simple, definite…
This letter introduces a novel compact and lossless quantum microgrid formation (qMGF) approach to achieve efficient operational optimization of the power system and improvement of resilience. This is achieved through lossless reformulation…
We present a formulation of the so-called Fermi sea contribution to the conductivity tensor of spin-polarized random alloys within the fully relativistic tight-binding linear muffin-tin-orbital (TB-LMTO) method and the coherent potential…
Electromagnetic scattering and absorption by material particles is a fundamental physical problem with a broad range of applications, going from laboratory experiments, biology and material sciences, all the way up to environmental studies…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…